Trifluoroacetic acid → 4-(9'-Cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclobutane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-3-fluorobenzoic acid

HRID 202806

반응식

HRID 202806 반응식
[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:22]1)[N:7]([CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1)[CH2:8][C:9]1([CH2:10][CH2:11][CH2:12]1)[C:13](=[O:16])[N:14]2[CH3:15].[F:34][C:35]([F:36])([F:37])[C:38]([OH:39])=[O:40].[NH2:23][c:24]1[c:25]([F:33])[cH:26][c:27]([C:28](=[O:29])[OH:30])[cH:31][cH:32]1>>[c:2]1([NH:23][c:24]2[c:25]([F:33])[cH:26][c:27]([C:28](=[O:29])[OH:30])[cH:31][cH:32]2)[n:3][cH:4][c:5]2[c:6]([n:22]1)[N:7]([CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1)[CH2:8][C:9]1([CH2:10][CH2:11][CH2:12]1)[C:13](=[O:16])[N:14]2[CH3:15]

참가 물질

4

반응물 3

HCID 6422Trifluoroacetic acidHCID 99714-Amino-3-fluorobenzoic acidHCID 579698622'-Chloro-9'-cyclopentyl-5'-methyl-8',9'-dihydrospiro[cyclobutane-1,7'-pyrimido[4,5-b][1,4]diazepin]-6'(5'H)-one

생성물 1

HCID 581540714-(9'-Cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclobutane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-3-fluorobenzoic acid

출처 및 근거

ORD 기록
ord-050d5c52835549518d5bc23b747a93db
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

연결된 노트

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